2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate

C31H29F4O8S- — CID 176605192

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2
InChIInChI=1S/C31H30F4O8S/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)43-31(36)24-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(24)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1
InChIKeyHQDVTXDTQWFGQV-UHFFFAOYSA-M
MW637.62 g/mol
LogP5.47
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176605192) has the molecular formula C31H29F4O8S- and a molecular weight of 637.62 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID176605192
Molecular FormulaC31H29F4O8S-
Molecular Weight637.62 g/mol
Exact Mass637.15
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2
InChIInChI=1S/C31H30F4O8S/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)43-31(36)24-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(24)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1
InChIKeyHQDVTXDTQWFGQV-UHFFFAOYSA-M
XLogP5.47
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate (CID 176605192) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is HQDVTXDTQWFGQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30F4O8S/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)43-31(36)24-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(24)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 637.62 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176605192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).